Information card for entry 7242255

Structure parameters

• Formula: C17 H19 N5 O
• Calculated formula: C17 H19 N5 O
• SMILES: O=C1N2Cc3n(nnc3)c3c(cccc3)[C@@H]2N[C@H]2[C@@H]1CCCC2.O=C1N2Cc3n(nnc3)c3c(cccc3)[C@H]2N[C@@H]2[C@H]1CCCC2
• Title of publication: Synthesis and biological evaluation of the new ring system benzo[f]pyrimido[1,2-d][1,2,3]triazolo[1,5-a][1,4]diazepine and its cycloalkane and cycloalkene condensed analogues
• Authors of publication: El Haimer, Mohamed; Palkó, Márta; Haukka, Matti; Gajdács, Márió; Zupkó, István; Fülöp, Ferenc
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 6952 - 6957
• a: 11.5093 ± 0.0002 Å
• b: 13.0753 ± 0.0002 Å
• c: 10.9809 ± 0.0002 Å
• α: 90°
• β: 112.31 ± 0.002°
• γ: 90°
• Cell volume: 1528.79 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No